[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone

C28H41N3O — CID 142169625

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone
SMILESC/C=C\C(=C/C=C/CC)CN1CCC(C(=O)N2CCN(Cc3cccc(C)c3)CC2)CC1
InChIInChI=1S/C28H41N3O/c1-4-6-7-11-25(9-5-2)22-29-15-13-27(14-16-29)28(32)31-19-17-30(18-20-31)23-26-12-8-10-24(3)21-26/h5-12,21,27H,4,13-20,22-23H2,1-3H3/b7-6+,9-5-,25-11+
InChIKeyBEKZAOAPXLRAIZ-QEPHOAPUSA-N
MW435.66 g/mol
LogP4.82
Rot. Bonds8

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone (PubChem CID 142169625) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone
PubChem CID142169625
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone
SMILESC/C=C\C(=C/C=C/CC)CN1CCC(C(=O)N2CCN(Cc3cccc(C)c3)CC2)CC1
InChIInChI=1S/C28H41N3O/c1-4-6-7-11-25(9-5-2)22-29-15-13-27(14-16-29)28(32)31-19-17-30(18-20-31)23-26-12-8-10-24(3)21-26/h5-12,21,27H,4,13-20,22-23H2,1-3H3/b7-6+,9-5-,25-11+
InChIKeyBEKZAOAPXLRAIZ-QEPHOAPUSA-N
XLogP4.82
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[1-[(3-methylphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25249252
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120631483
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31374086
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119832310
1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 113003721
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone (CID 142169625) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone is C/C=C\C(=C/C=C/CC)CN1CCC(C(=O)N2CCN(Cc3cccc(C)c3)CC2)CC1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone?
The InChIKey is BEKZAOAPXLRAIZ-QEPHOAPUSA-N. The full InChI is InChI=1S/C28H41N3O/c1-4-6-7-11-25(9-5-2)22-29-15-13-27(14-16-29)28(32)31-19-17-30(18-20-31)23-26-12-8-10-24(3)21-26/h5-12,21,27H,4,13-20,22-23H2,1-3H3/b7-6+,9-5-,25-11+.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone has a molecular weight of 435.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone is sourced from PubChem (CID 142169625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).